N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide

C25H27FN4O3 — CID 90091583

IUPACN-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2c[n+]([O-])cnc2OCCN1Cc1ccccc1-c1cccc(F)c1
InChIInChI=1S/C25H27FN4O3/c1-25(2,3)28-23(31)22-21-15-30(32)16-27-24(21)33-12-11-29(22)14-18-7-4-5-10-20(18)17-8-6-9-19(26)13-17/h4-10,13,15-16,22H,11-12,14H2,1-3H3,(H,28,31)
InChIKeyVCQFKXGYZKOLKI-UHFFFAOYSA-N
MW450.51 g/mol
LogP3.37
Rot. Bonds4

About N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide

N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide (PubChem CID 90091583) has the molecular formula C25H27FN4O3 and a molecular weight of 450.51 g/mol. Its IUPAC name is N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide
PubChem CID90091583
Molecular FormulaC25H27FN4O3
Molecular Weight450.51 g/mol
Exact Mass450.21
IUPAC NameN-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide
SMILESCC(C)(C)NC(=O)C1c2c[n+]([O-])cnc2OCCN1Cc1ccccc1-c1cccc(F)c1
InChIInChI=1S/C25H27FN4O3/c1-25(2,3)28-23(31)22-21-15-30(32)16-27-24(21)33-12-11-29(22)14-18-7-4-5-10-20(18)17-8-6-9-19(26)13-17/h4-10,13,15-16,22H,11-12,14H2,1-3H3,(H,28,31)
InChIKeyVCQFKXGYZKOLKI-UHFFFAOYSA-N
XLogP3.37
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide?
The IUPAC name of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide (CID 90091583) is N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide.
What is the SMILES notation for N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide?
The canonical SMILES for N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide is CC(C)(C)NC(=O)C1c2c[n+]([O-])cnc2OCCN1Cc1ccccc1-c1cccc(F)c1.
What is the InChIKey of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide?
The InChIKey is VCQFKXGYZKOLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O3/c1-25(2,3)28-23(31)22-21-15-30(32)16-27-24(21)33-12-11-29(22)14-18-7-4-5-10-20(18)17-8-6-9-19(26)13-17/h4-10,13,15-16,22H,11-12,14H2,1-3H3,(H,28,31).
What are the key properties of N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide?
N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide has a molecular weight of 450.51 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-6-[[2-(3-fluorophenyl)phenyl]methyl]-3-oxido-7,8-dihydro-5H-pyrimido[5,4-f][1,4]oxazepin-3-ium-5-carboxamide is sourced from PubChem (CID 90091583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).